[gmx-users] Grompp errors while changing combination rules

Dear All, I had enquired earlier about the steps for changing combination rules in GROMOS ff. As I understood from your answers, if I am to take combination rule 3, I can put sigma and epsilon for my atomtypes under the C6 and C12 columns in ffnonbonded.itp and these numbers will be interpreted a

Re: [gmx-users] Grompp errors while changing combination rules

On 7/17/18 5:40 AM, Apramita Chand wrote: Dear All, I had enquired earlier about the steps for changing combination rules in GROMOS ff. As I understood from your answers, if I am to take combination rule 3, I can put sigma and epsilon for my atomtypes under the C6 and C12 columns in ffnonbond